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2,7,8-trimethyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide

ChemBase ID: 420208
Molecular Formular: C18H21N5O
Molecular Mass: 323.39224
Monoisotopic Mass: 323.17461032
SMILES and InChIs

SMILES:
c12c(c(C(=O)NC(Cn3ncnc3)C)cc(n1)C)ccc(c2C)C
Canonical SMILES:
CC(NC(=O)c1cc(C)nc2c1ccc(c2C)C)Cn1cncn1
InChI:
InChI=1S/C18H21N5O/c1-11-5-6-15-16(7-12(2)21-17(15)14(11)4)18(24)22-13(3)8-23-10-19-9-20-23/h5-7,9-10,13H,8H2,1-4H3,(H,22,24)
InChIKey:
ARFMVEUVPINEPF-UHFFFAOYSA-N

Cite this record

CBID:420208 http://www.chembase.cn/molecule-420208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,7,8-trimethyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
IUPAC Traditional name
2,7,8-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]quinoline-4-carboxamide
Synonyms
2,7,8-trimethyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]quinoline-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Polar Surface Area 72.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.391888 
H Acceptors H Donor
LogD (pH = 5.5) 2.3128278  LogD (pH = 7.4) 2.3229358 
Log P 2.323066  Molar Refractivity 105.2136 cm3
Polarizability 36.11367 Å3
Polar Surface Area 72.7 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 3.1  LOG S -4.21 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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